The First‐Principles Investigation of CO Adsorption on Pd(100) Surface Supported Pd–Cu Nanoclusters

Palladium supported catalysts have been widely used to improve catalytic performances. Herein, the first‐principles calculations would provide a detailed understanding of how the presence and composition of metal nanoclusters affect the adsorption properties of CO molecules on Pd(100) surfaces. The results demonstrate that the adsorption energies of CO molecules are significantly increased when they are adsorbed on Pd(100) surfaces decorated with Pd nanoclusters, particularly those in the form of dimers, trimers, and tetramers. However, the inclusion of Cu atoms in the nanoclusters has a negative impact on the adsorption properties of CO molecules. An interesting observation is that the nanocluster atoms are pulled out of the surface by the adsorbed CO molecule. To address the economic concerns associated with the use of Pd(100) surfaces, the study explores the use of a Cu(100) surface with a Pd monolayer as an alternative substrate. The results show that this modified substrate exhibits superior adsorption properties for CO molecules adsorbed on a Pd4 tetramer compared to the original Pd(100) surface. This suggests that by using a cost‐effective Cu(100) substrate and carefully designing the composition and structure of the supported Pd nanoclusters, it could develop low‐cost yet highly efficient catalysts for CO oxidation.